Fock matrix

Rodolphe Pollet rodolphe.pollet at lct.jussieu.fr
Fri May 19 12:29:59 BST 2000


Dear molpro users,

I have just written the exercise proposed in the manual,
namely the SCF program within Matrop. Now i wonder if there
is a way to form the Fock matrix (fock,f,d) from the
one-electron hamiltonian (load,H0), the Coulomb (coul,J,d),
and the exchange matrix (coul,K,d). It might be too naive
but i first tried H0+2J-K (and a few other combinations)
and it does not seem work.
I will appreciate any help.



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